6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde

C10H9NO4 — CID 59397335

IUPAC6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
SMILESO=CC1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2
InChIKeyDQRVBEXRTJYKEU-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.66
Rot. Bonds2

About 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde

6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde (PubChem CID 59397335) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
PubChem CID59397335
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
SMILESO=CC1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2
InChIKeyDQRVBEXRTJYKEU-UHFFFAOYSA-N
XLogP1.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4R,5R)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 67883801
1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 18650395
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
CID 175153260
CID 175153260
6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43785841
6-fluoro-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295812
5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 88894337
(4S)-7-methoxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 124547873
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The IUPAC name of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde (CID 59397335) is 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde.
What is the SMILES notation for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The canonical SMILES for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde is O=CC1CCOc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The InChIKey is DQRVBEXRTJYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2.
What are the key properties of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde has a molecular weight of 207.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde is sourced from PubChem (CID 59397335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).